12 #ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
13 #define BALL_MOLMEC_COMMON_SNAPSHOT_H
15 #ifndef BALL_MATHS_VECTOR3_H
76 void setIndex(
Size index);
79 Size getIndex()
const;
82 void setNumberOfAtoms(
Size number_of_atoms);
85 Size getNumberOfAtoms()
const;
88 void setPotentialEnergy(
DoubleReal potential_energy);
94 void setKineticEnergy(
DoubleReal kinetic_energy);
100 void setAtomPositions(const ::std::vector<Vector3>& atom_postions);
103 const ::std::vector<Vector3>& getAtomPositions()
const;
106 void setAtomVelocities(const ::std::vector<Vector3>& atom_velocities);
109 const ::std::vector<Vector3>& getAtomVelocities()
const;
112 void setAtomForces(const ::std::vector<Vector3>& atom_forces);
115 const ::std::vector<Vector3>& getAtomForces()
const;
126 void takeSnapShot(
const System& system);
135 void applySnapShot(
System& system)
const;
142 void getAtomPositions(
const System& system);
148 void setAtomPositions(
System& system)
const;
155 void getAtomVelocities(
const System& system);
161 void setAtomVelocitites(
System& system)
const;
168 void getAtomForces(
const System& system);
174 void setAtomForces(
System& system)
const;
223 #endif // BALL_MOLMEC_COMMON_SNAPSHOT_H